2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid

C16H26N2O2S — CID 43514325

IUPAC2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCCCCCSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C16H26N2O2S/c1-4-6-7-8-9-10-11-21-15-14(16(19)20)12(3)17-13(5-2)18-15/h4-11H2,1-3H3,(H,19,20)
InChIKeyZAFMBVURDYPGNN-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.50
Rot. Bonds10

About 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid

2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 43514325) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
PubChem CID43514325
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCCCCCSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C16H26N2O2S/c1-4-6-7-8-9-10-11-21-15-14(16(19)20)12(3)17-13(5-2)18-15/h4-11H2,1-3H3,(H,19,20)
InChIKeyZAFMBVURDYPGNN-UHFFFAOYSA-N
XLogP4.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid (CID 43514325) is 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid is CCCCCCCCSc1nc(CC)nc(C)c1C(=O)O.
What is the InChIKey of 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is ZAFMBVURDYPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-6-7-8-9-10-11-21-15-14(16(19)20)12(3)17-13(5-2)18-15/h4-11H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid?
2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 310.46 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).